D1_MeCN_hess

Title:	D1_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292047
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C17H27N5
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
D1_MeCN_hess
C	-5.149640	-0.902930	1.739550
N	-4.212950	0.084300	1.222490
C	-4.318910	1.410490	1.818170
C	-3.336280	-0.201950	0.274380
N	-2.131000	0.457210	0.266510
C	-1.407570	0.649060	1.443800
C	-0.222540	1.252230	1.457930
C	0.450440	1.747590	0.220860
C	-0.436720	1.595900	-0.969560
C	-1.609120	0.971120	-0.920900
N	1.731750	1.010280	0.002000
C	1.719610	-0.323170	-0.192240
C	2.859030	-1.032850	-0.402880
C	4.119680	-0.377210	-0.427290
C	4.090660	1.026170	-0.216340
C	2.907620	1.665070	-0.010960
N	5.254540	-1.036610	-0.635140
C	6.521350	-0.324960	-0.657500
C	5.242710	-2.475920	-0.834680
N	-3.569850	-1.095480	-0.672630
C	-2.508990	-1.888730	-1.280570
C	-4.906710	-1.355400	-1.187460
H	-5.150100	-0.825110	2.825950
H	-4.838260	-1.908340	1.472430
H	-6.161760	-0.723860	1.378080
H	-3.736880	2.139540	1.262630
H	-3.989450	1.396410	2.856590
H	-5.364610	1.715140	1.787910
H	-1.856190	0.257330	2.345250
H	0.288000	1.369950	2.403850
H	0.756670	2.789630	0.339240
H	-0.112550	2.018470	-1.910480
H	-2.242380	0.884540	-1.792530
H	0.756690	-0.813740	-0.176580
H	2.765860	-2.097510	-0.551630
H	4.989460	1.623040	-0.210940
H	2.868400	2.732760	0.151240
H	6.536020	0.437030	-1.437770
H	7.320500	-1.028780	-0.862850
H	6.728650	0.151510	0.302040
H	4.666610	-2.751820	-1.719120
H	4.827400	-2.995190	0.030310
H	6.260580	-2.823420	-0.975400
H	-2.335290	-1.580270	-2.311150
H	-1.584150	-1.808930	-0.717280
H	-2.820480	-2.932570	-1.277220
H	-5.303890	-2.300720	-0.819000
H	-4.840150	-1.407400	-2.273450
H	-5.585520	-0.547590	-0.930230

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.455803
C1	H25	1.089547
C1	H23	1.089184
C1	H24	1.085891
N2	C3	1.457684
N2	C4	1.322650
C3	H28	1.089594
C3	H27	1.089522
C3	H26	1.085770
C4	N5	1.373774
C4	N20	1.322792
N5	C10	1.395136
N5	C6	1.395052
C6	C7	1.329778
C6	H29	1.080428
C7	C8	1.492858
C7	H30	1.081330
C8	N11	1.494417
C8	C9	1.492368
C8	H31	1.092537
C9	C10	1.329376
C9	H32	1.081195
C10	H33	1.080858
N11	C12	1.347578
N11	C16	1.345953
C12	C13	1.358784
C12	H34	1.080796
C13	C14	1.421161
C13	H35	1.079031
C14	C15	1.419443
C14	N17	1.328878
C15	C16	1.360132
C15	H36	1.078946
C16	H37	1.080652
N17	C18	1.453187
N17	C19	1.453124
C18	H40	1.091198
C18	H38	1.090718
C18	H39	1.084515
C19	H42	1.091023
C19	H41	1.090984
C19	H43	1.084720
N20	C21	1.457484
N20	C22	1.455954
C21	H44	1.089685
C21	H46	1.089330
C21	H45	1.085814
C22	H47	1.089562
C22	H48	1.089270
C22	H49	1.086051

Solvation input


CPCM Dielectric	-0.22290314Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-935.51181090	Eh
Nuclear Repulsion	1846.33120622	Eh
Electronic Energy	-2781.84301712	Eh
One Electron Energy	-4892.98554204	Eh
Two Electron Energy	2111.14252492	Eh
Potential Energy	-1863.62704003	Eh
Kinetic Energy	928.11522913	Eh
Virial Ratio	2.00796946
Dispersion correction	-0.035625133	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73047	5.24058	-1.48989
y	-8.47479	7.82485	-0.64994
z	-0.75902	0.78283	0.02381
μ [Debye]			4.13209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.5118109	Eh
Final Single Point Energy	-935.45524548
CPCM Dielectric	-0.22290314	Eh
Nuclear Repulsion	1846.33120622	Eh
Zero point vibrational energy	0.42384184	Eh
Dispersion correction	-0.035625133	Eh


Total enthalpy	-935.00724216	Eh
Final Gibbs free energy	-935.08049019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License